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#$Date: 2023-05-05 03:22:20 +0300 (Fri, 05 May 2023) $
#$Revision: 283078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131175
loop_
_publ_author_name
'Mu, Jie'
'Xu, Ke'
'He, Lei'
'Xu, Yan'
'Yin, Ti-Jian'
'Men, Jin-Tao'
'Ye, Qiong'
_publ_section_title
;
 Increasing the ferroelastic phase transition temperature of hybrid
 perovskites through a mixed phosphonium and ammonium cation strategy.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1209
_journal_page_last               1212
_journal_paper_doi               10.1039/d2cc05823e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Bi2 Br9, 2(C6 P), C4 N'
_chemical_formula_sum            'C16 Bi2 Br9 N P2'
_chemical_formula_weight         1405.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-22 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.522(2)
_cell_length_b                   8.5667(6)
_cell_length_c                   19.7659(13)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      24.5450
_cell_measurement_theta_min      2.2430
_cell_volume                     3982.9(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    17.939
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.00030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0972P)²+31.0799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2259
_reflns_number_total             5236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05823e3.cif
_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7131174--7131175.cif.'
_cod_database_code               7131175
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.66438(2) 0.46884(4) 0.37339(2) 0.07976(10) Uani 1 1 d . . . . .
Br6 Br 0.7500 0.22719(14) 0.32069(6) 0.0932(4) Uani 1 2 d S T P . .
Br5 Br 0.7500 0.51208(17) 0.48656(6) 0.0962(5) Uani 1 2 d S T P . .
Br4 Br 0.7500 0.69229(15) 0.30088(6) 0.1052(5) Uani 1 2 d S T P . .
Br1 Br 0.59500(5) 0.43181(15) 0.26437(5) 0.1294(4) Uani 1 1 d . . . . .
Br2 Br 0.60340(6) 0.71328(16) 0.42179(6) 0.1529(5) Uani 1 1 d . . . . .
Br3 Br 0.61008(5) 0.25023(17) 0.44636(7) 0.1630(5) Uani 1 1 d . . . . .
P1 P 0.59647(14) 0.9618(3) 0.17156(14) 0.1115(9) Uani 1 1 d . . . . .
C1 C 0.5792(5) 0.9508(11) 0.2590(5) 0.1115(9) Uani 1 1 d . . . . .
C3 C 0.5531(5) 1.1045(12) 0.1319(5) 0.1115(9) Uani 1 1 d . . . . .
C2 C 0.6699(5) 1.0159(11) 0.1705(5) 0.1115(9) Uani 1 1 d . . . . .
N1 N 0.7500 -0.0804(14) 0.4299(5) 0.246(7) Uani 1 2 d DS T P . .
C7 C 0.7500 0.0193(13) 0.4906(3) 0.246(7) Uani 1 2 d DS T P . .
C10 C 0.7500 0.1492(9) 0.6226(10) 0.246(7) Uani 1 2 d DS T P . .
C8 C 0.7143(4) -0.023(3) 0.5520(4) 0.246(7) Uani 0.5 1 d D . P . .
C9 C 0.7500 -0.0271(9) 0.6167(3) 0.246(7) Uani 1 2 d DS T P . .
C6 C 0.5412(5) 0.5536(11) 0.0836(5) 0.1115(9) Uani 1 1 d . . . . .
C4 C 0.5957(3) 0.7686(11) 0.1276(4) 0.1115(9) Uani 1 1 d D . . . .
C5 C 0.5360(3) 0.7098(11) 0.1179(4) 0.1115(9) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br3 Bi1 Br2 95.59(4) . . ?
Br3 Bi1 Br1 93.37(4) . . ?
Br2 Bi1 Br1 92.99(4) . . ?
Br3 Bi1 Br5 90.28(4) . . ?
Br2 Bi1 Br5 89.81(4) . . ?
Br1 Bi1 Br5 175.16(3) . . ?
Br3 Bi1 Br6 91.37(4) . . ?
Br2 Bi1 Br6 170.77(4) . . ?
Br1 Bi1 Br6 92.64(3) . . ?
Br5 Bi1 Br6 84.09(3) . . ?
Br3 Bi1 Br4 168.26(3) . . ?
Br2 Bi1 Br4 91.70(4) . . ?
Br1 Bi1 Br4 95.43(3) . . ?
Br5 Bi1 Br4 80.53(3) . . ?
Br6 Bi1 Br4 80.49(3) . . ?
Bi1 Br6 Bi1 81.98(3) 7_755 . ?
Bi1 Br5 Bi1 83.22(3) 7_755 . ?
Bi1 Br4 Bi1 80.21(3) 7_755 . ?
C3 P1 C1 109.6(5) . . ?
C3 P1 C2 111.8(5) . . ?
C1 P1 C2 104.2(5) . . ?
C3 P1 C4 113.5(4) . . ?
C1 P1 C4 113.7(4) . . ?
C2 P1 C4 103.5(4) . . ?
N1 C7 C8 120.8(10) . . ?
N1 C7 C8 120.8(10) . 7_755 ?
C8 C7 C8 67.0(8) . 7_755 ?
C7 C8 C9 111.7(7) . . ?
C7 C8 C8 56.5(4) . 7_755 ?
C9 C8 C8 56.8(4) . 7_755 ?
C10 C9 C8 92.4(11) . 7_755 ?
C10 C9 C8 92.4(11) . . ?
C8 C9 C8 66.5(8) 7_755 . ?
C5 C4 P1 111.4(6) . . ?
C4 C5 C6 106.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br3 2.6868(14) . ?
Bi1 Br2 2.7124(14) . ?
Bi1 Br1 2.7216(11) . ?
Bi1 Br5 3.0326(9) . ?
Bi1 Br6 3.0703(10) . ?
Bi1 Br4 3.1264(10) . ?
Br6 Bi1 3.0703(10) 7_755 ?
Br5 Bi1 3.0326(9) 7_755 ?
Br4 Bi1 3.1263(10) 7_755 ?
P1 C3 1.774(11) . ?
P1 C1 1.777(10) . ?
P1 C2 1.788(11) . ?
P1 C4 1.869(10) . ?
N1 C7 1.473(11) . ?
C7 C8 1.519(10) . ?
C7 C8 1.520(10) 7_755 ?
C10 C9 1.516(10) . ?
C8 C9 1.531(9) . ?
C8 C8 1.68(2) 7_755 ?
C9 C8 1.531(9) 7_755 ?
C6 C5 1.505(14) . ?
C4 C5 1.504(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C9 126.9(11) . . . . ?
C8 C7 C8 C9 13.6(18) 7_755 . . . ?
N1 C7 C8 C8 113.2(11) . . . 7_755 ?
C7 C8 C9 C10 78.0(14) . . . . ?
C8 C8 C9 C10 91.6(7) 7_755 . . . ?
C7 C8 C9 C8 -13.6(18) . . . 7_755 ?
C3 P1 C4 C5 -53.4(8) . . . . ?
C1 P1 C4 C5 72.8(8) . . . . ?
C2 P1 C4 C5 -174.8(7) . . . . ?
P1 C4 C5 C6 -178.9(6) . . . . ?
